Hi Adam, I opened the cif file you provided and Artemis/Atoms immediately gave the atoms.inp file attached. Running Atoms gave the feff.inp....I don't see a problem.
Could you provide more detail on how you achieved this erroneous result? i.e. step by step... e.g. I opened Artemis v0.9.25 I clicked 'add' under Feff calculations I selected Rh.cif and clicked open et voila! Much humble praise to Bruce... -R. On Thu, Jun 8, 2017 at 5:50 AM, Clark, Adam <adam.clark...@ucl.ac.uk> wrote: > Dear Mailing List > > > I have encountered an issue when using the version of Atoms within > Artemis for the calculation of the scattering paths on metallic FCC > systems. Attached are both the cif file and the generated feff.inp file > from using Atoms from within Artemis. Here the problem that occurs is the > generation of two short atoms at distances of 1.91 Å before the first shell > atoms at distances of 2.70 Å for metallic Rh. > > ATOMS * this list contains 69 atoms > * x y z ipot tag distance > 0.00000 0.00000 0.00000 0 Rh1 0.00000 > 1.65411 0.95500 0.00000 1 Rh1.1 1.91000 > -1.65411 -0.95500 0.00000 1 Rh1.1 1.91000 > -1.65411 0.95500 1.91000 1 Rh1.2 2.70115 > 0.00000 1.91000 1.91000 1 Rh1.2 2.70115 > 1.65411 -0.95500 1.91000 1 Rh1.2 2.70115 > 0.00000 -1.91000 1.91000 1 Rh1.2 2.70115 > -1.65411 0.95500 -1.91000 1 Rh1.2 2.70115 > 0.00000 1.91000 -1.91000 1 Rh1.2 2.70115 > 1.65411 -0.95500 -1.91000 1 Rh1.2 2.70115 > 0.00000 -1.91000 -1.91000 1 Rh1.2 2.70115 > > > Using the same input CIF file within WebAtoms does not produce these short > distances. > > > Adam Clark > > > PhD Student > > > > Industrial Doctorate Centre in Molecular Modelling and Materials Science, > > Department of Chemistry, > > University College London > > > _______________________________________________ > Ifeffit mailing list > Ifeffit@millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > >
atoms.inp
Description: Binary data
feff.inp
Description: Binary data
_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
